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CHEMDIV-ZINC04791912

 MMsINC code: MMs00956429
Type: Neutral
Formula: C22H19N3O4S
SMILES:   s1cccc1CNC(=O)c1cc2NC(=O)N(Cc3ccc(OC)cc3)C(=O)c2cc1
InChI:   InChI=1/C22H19N3O4S/c1-29-16-7-4-14(5-8-16)13-25-21(27)18-9-6-15(11-19(18)24-22(25)28)20(26)23-12-17-3-2-10-30-17/h2-11H,12-13H2,1H3,(H,23,26)(H,24,28)

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Potential Energy
Epot(MMFF94)=50.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -5.37089  SlogP: 4.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520588  Sterimol/B1: 2.0471  Sterimol/B2: 2.71982  Sterimol/B3: 5.12801
  Sterimol/B4: 8.33949  Sterimol/L: 19.7387 
 
 Surface and Volume Properties
  Accessible surface: 691.185  Positive charged surface: 400.839  Negative charged surface: 290.346  Volume: 379.75
  Hydrophobic surface: 540.74  Hydrophilic surface: 150.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.